KpKP13 Protein target profile

Putative metabolite transport protein

Accession: KP13_04575

Gene: AHE44450.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GT74

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Length 468

Pocket druggability (P2Rank · AlphaFold DB model) 0.958

Direct ligand evidence 0 73 total records

Functional annotation 0 EC 5 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.96. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 0 structural and 23 bioactivity records.

Risks to review

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: Hit
Human identity (%): 28.276 Lower values reduce human off-target concern.
Human E-value: 1.93e-09
Gut microbiome similarity: 0.5% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 0.0 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 89.87 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

P2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

Druggability (P2Rank) 0.958

Structure A0A0H3GT74

Pocket Pocket 1

Druggability (FPocket) 0.391

Structure A0A0H3GT74

Pocket Pocket 7

ColabFold model

P2Rank 0.977 · Pocket 1

FPocket 0.595 · Pocket 26

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 24 / 4744 genomes with a hit

Prevalence 0.5%

Sequence

Primary amino-acid sequence viewer.

MSTTQVLGETPYASPGQPHASLTGRIDALPASFGLWSFITLLSLGGFFELYDLFQTGYISAGLLAEGIFHTGQAGIFGIADQAAFASATFMGLFIGASLLAPLADKLGRRLTFMVALAWYGLFSLLMATQSSAEGVIFFRFLVGIGLGIELVTIDTYLSEWVPTHLRNKAFAFAFFIQFLSVPAVALMSWMLVPTTLFGLSGWRWVIIFGALFSLAIWFIRKKLPESARWLESKGRHDDAHTVMCEMEARCGLTPSPKHAHAAQSVVKRGTFREIWAPEYRQRTLMLMVMNFFQAIGFFGFGNWLPALLSGQGASITHSLLYAFFITLAYPLGCLFCTRFVHRFENKWQIVLSALMTVIFGTLFALQNSPILLVICGFMITWSNAWLTISYHAYQAEVFPTHIRARAVGFCYSFSRLSTAVTSILIGIILQYAGTPGVISFIVVSMLMVMLSVGIFGPRTRGIRLENI

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Subcellular localization

Localization: CytoplasmicMembrane

Gene Ontology (GO)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0046943 Enables the transfer of carboxylic acids from one side of a membrane to the other. Carboxylic acids are organic acids containing one or more carboxyl (COOH) groups or anions (COO-).

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

54 records

Show feature table

Start	End	DB	Term	Name
410	432	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
319	341	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
320	341	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
29	51	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
142	167	ProSitePatterns	PS00217	Sugar transport proteins signature 2.
142	167	InterPro	IPR005829	Sugar transporter, conserved site
100	116	ProSitePatterns	PS00216	Sugar transport proteins signature 1.
100	116	InterPro	IPR005829	Sugar transporter, conserved site
80	84	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
39	455	CDD	cd17316	MFS_SV2_like
458	468	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
191	201	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
41	468	Pfam	PF00083	Sugar (and other) transporter
41	468	InterPro	IPR005828	Major facilitator, sugar transporter-like
348	365	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
412	434	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
58	80	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
159	169	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
306	319	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
221	284	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
111	133	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
25	467	SUPERFAMILY	SSF103473	MFS general substrate transporter
25	467	InterPro	IPR036259	MFS transporter superfamily
438	457	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
202	220	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
287	309	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
132	136	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
342	347	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
85	104	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
105	110	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
38	461	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
38	461	InterPro	IPR020846	Major facilitator superfamily domain
52	57	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
390	409	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
137	159	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
58	79	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
371	389	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
33	51	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
137	158	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
111	131	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
85	104	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	32	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
369	391	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
36	466	PANTHER	PTHR23508	CARBOXYLIC ACID TRANSPORTER PROTEIN HOMOLOG
285	305	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
32	468	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
32	468	InterPro	IPR036259	MFS transporter superfamily
438	457	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
366	370	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
203	220	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
171	193	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
170	190	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
348	365	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
433	437	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.

3D structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

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Pocket score High Medium Low

How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.

'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.

'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.958

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Surrounding area

Pocket 2 P2Rank #2

0.439

Likely same site as FPocket 3 1.7 Å 8 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.229

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Surrounding area

Pocket 4 P2Rank #4

0.198

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Surrounding area

Pocket 5 P2Rank #5

0.139

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Surrounding area

Binding pockets · FPocket

Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Pocket 1 FPocket #7

0.391

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Surrounding area

Pocket 2 FPocket #3

0.209

Likely same site as P2Rank 2 1.7 Å 8 shared residues 100% of smaller site

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Surrounding area

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.977

Likely same site as FPocket 5 5.3 Å 16 shared residues 89% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.31

Likely same site as FPocket 4 1.0 Å 6 shared residues 86% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.244

Likely same site as FPocket 14 1.5 Å 14 shared residues 100% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.114

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Surrounding area

Pocket 5 P2Rank #5

0.09

Likely same site as FPocket 5 6.0 Å 4 shared residues 80% of smaller site

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Surrounding area

Binding pockets · FPocket

Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Pocket 1 FPocket #26

0.595

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Surrounding area

Pocket 2 FPocket #5

0.493

Likely same site as P2Rank 1 5.3 Å 16 shared residues 89% of smaller site

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Surrounding area

Pocket 3 FPocket #4

0.433

Likely same site as P2Rank 2 1.0 Å 6 shared residues 86% of smaller site

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Surrounding area

Pocket 4 FPocket #14

0.297 Unusual size

Likely same site as P2Rank 3 1.5 Å 14 shared residues 100% of smaller site

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Surrounding area

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold DB AF_A0A0H3GT74	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_04575	ColabFold	—	—	full sequence	—	Loaded

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

73 records

Chemistry signal

Bioactivity evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 23 records from similar proteins

Structural ligands 0 0 loaded crystals

Measured bioactivity 23 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

CHEMBL339858 ChEMBL via homolog pchembl 6.96 (~109.6 nM) 355.5 Da · LogP 5.99 · TPSA 7.1 Open detail ChEMBL

CHEMBL2074851 ChEMBL via homolog · pchembl 6.89 (~128.8 nM) Detail ChEMBL

CHEMBL2074704 ChEMBL via homolog · pchembl 6.75 (~177.8 nM) Detail ChEMBL

CHEMBL790 ChEMBL via homolog · pchembl 6.68 (~208.9 nM) Detail ChEMBL

CHEMBL1197556 ChEMBL via homolog · pchembl 6.44 (~363.1 nM) Detail ChEMBL

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

No PDB ligands found through similar proteins.

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL339858 ChEMBL	Q63089	6.96 ~109.6 nM	355.5 Da LogP 5.99 TPSA 7.1	1 viol.	✓ Clean	`CC(C)N1/C(=C\c2cc[n+](C(C)C)c3ccccc23)C=Cc2cccc…`
CHEMBL2074851 ChEMBL	Q63089	6.89 ~128.8 nM	391.9 Da LogP 1.36 TPSA 19.5	✓ Ro5	Alert	`CC[n+]1c(CC2C=C(C)N=C(c3ccccc3)N2C)ccc2ccccc21.…`
CHEMBL2074704 ChEMBL	Q63089	6.75 ~177.8 nM	298.6 Da LogP 6.56 TPSA 0.0	1 viol.	✓ Clean	`CCCCC[N+](CCCCC)(CCCCC)CCCCC`
CHEMBL790 ChEMBL	O15245	6.68 ~208.9 nM	505.5 Da LogP 4.18 TPSA 167.6	2 viol.	✓ Clean	`N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1c…`
CHEMBL1197556 ChEMBL	Q63089	6.44 ~363.1 nM	327.5 Da LogP 5.04 TPSA 7.1	1 viol.	Alert	`CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21`
C0R ChEMBL	Q9R0W2	6.41 ~389.0 nM	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4(…`
CLU ChEMBL	O15245	6.26 ~549.5 nM	230.1 Da LogP 2.17 TPSA 36.4	✓ Ro5	✓ Clean	`c1cc(c(c(c1)Cl)N=C2NCCN2)Cl`
CHEMBL30 ChEMBL	O08966	6.23 ~588.8 nM	252.3 Da LogP 0.60 TPSA 88.9	✓ Ro5	Alert	`CN/C(=N\CCSCc1nc[nH]c1C)NC#N`
CHEMBL311617 ChEMBL	Q63089	6.10 ~794.3 nM	170.2 Da LogP 2.18 TPSA 3.9	✓ Ro5	✓ Clean	`C[n+]1ccc(-c2ccccc2)cc1`
CHEMBL4062501 ChEMBL	O15245	6.05 ~891.3 nM	191.3 Da LogP 1.89 TPSA 64.4	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(N=C(N)N)cc1`
QI9 ChEMBL	Q63089	6.05 ~891.3 nM	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[N@]…`
7BA ChEMBL	O15245	—	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(cc1O)/C=C\c2cc(c(c(c2)OC)OC)OC`
CHEMBL1206 ChEMBL	O15245	—	312.5 Da LogP 5.02 TPSA 6.5	1 viol.	Alert	`CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21`
CHEMBL172513 ChEMBL	O76082	—	161.2 Da LogP -1.81 TPSA 60.4	✓ Ro5	✓ Clean	`C[N+](C)(C)CC(O)CC(=O)[O-]`
CHEMBL21640 ChEMBL	O15245	—	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(CC2NCCc3ccccc32)cc1`
CHEMBL2425619 ChEMBL	O15245	—	218.1 Da LogP -1.11 TPSA 0.0	✓ Ro5	✓ Clean	`C[14CH2][N+]([14CH2]C)([14CH2]C)[14CH2]C.[Br-]`
CHEMBL4077758 ChEMBL	O76082	—	534.5 Da LogP -1.61 TPSA 180.1	2 viol.	✓ Clean	`C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCC(=O)Nc1ccn(…`
CHEMBL4085610 ChEMBL	O76082	—	590.6 Da LogP -0.05 TPSA 180.1	2 viol.	✓ Clean	`C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCC(=O)Nc1…`
CHEMBL4095790 ChEMBL	O76082	—	506.5 Da LogP -2.39 TPSA 180.1	2 viol.	✓ Clean	`C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC(=O)Nc1ccn([C…`
CHEMBL4103546 ChEMBL	O76082	—	562.6 Da LogP -0.83 TPSA 180.1	2 viol.	✓ Clean	`C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCC(=O)Nc1cc…`
CHEMBL461101 ChEMBL	O15245	—	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccc…`
CHEMBL9324 ChEMBL	O15245	—	130.3 Da LogP 1.88 TPSA 0.0	✓ Ro5	✓ Clean	`CC[N+](CC)(CC)CC`
THA ChEMBL	O15245	—	198.3 Da LogP 2.70 TPSA 38.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c3c(n2)CCCC3)N`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC100015243 ZINC	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2ccc…`
ZINC11679756 ZINC	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccc…`
ZINC1319234 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(…`
ZINC13452167 ZINC	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC13513592 ZINC	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC13719178 ZINC	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@…`
ZINC1611146 ZINC	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC1842530 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2c…`
ZINC1857626299 ZINC	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC1903846752 ZINC	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC19624717 ZINC	1.000	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(C[C@H]2NCCc3ccccc32)cc1`
ZINC19624722 ZINC	1.000	223.3 Da LogP 3.12 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc(C[C@@H]2NCCc3ccccc32)cc1`
ZINC2020519 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(…`
ZINC245190540 ZINC	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]…`
ZINC245190541 ZINC	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@…`
ZINC253537545 ZINC	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@@]2…`
ZINC299848778 ZINC	1.000	442.5 Da LogP 4.56 TPSA 114.6	✓ Ro5	Alert	`CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=NNc1cccc(-c2cccc(…`
ZINC3831403 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(…`
ZINC3831404 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(O…`
ZINC3831405 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc…`
ZINC402416 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc…`
ZINC403582 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2cc…`
ZINC4095972 ZINC	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@…`
ZINC4095974 ZINC	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC4289113 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc…`
ZINC4521307 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc…`
ZINC4535828 ZINC	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@@]…`
ZINC5141311 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2cc…`
ZINC5529866 ZINC	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC6484901 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(…`
ZINC688 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc…`
ZINC8580676 ZINC	1.000	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]…`
ZINC896228 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2cc…`
ZINC896484 ZINC	1.000	230.1 Da LogP 2.17 TPSA 36.4	✓ Ro5	✓ Clean	`Clc1cccc(Cl)c1N=C1NCCN1`
ZINC9212424 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc…`
ZINC968238 ZINC	1.000	324.4 Da LogP 3.17 TPSA 45.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2cc…`
ZINC1660914 ZINC	0.966	226.3 Da LogP 3.48 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1c2c(nc3ccccc13)CCCCCC2`
ZINC4978441 ZINC	0.966	212.3 Da LogP 3.09 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1c2c(nc3ccccc13)CCCCC2`
ZINC113749253 ZINC	0.841	456.5 Da LogP 4.65 TPSA 103.6	✓ Ro5	Alert	`COC(=O)c1cccc(-c2cccc(N/N=C3\C(=O)N(c4ccc(C)c(C…`
ZINC118934251 ZINC	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@…`
ZINC257358511 ZINC	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]…`
ZINC257358512 ZINC	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@@]2…`
ZINC257358513 ZINC	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@…`
ZINC4691931 ZINC	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC8612985 ZINC	0.830	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]…`
ZINC242648326 ZINC	0.817	338.5 Da LogP 3.83 TPSA 34.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC)c1ccnc2cc…`
ZINC242648327 ZINC	0.817	338.5 Da LogP 3.83 TPSA 34.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC)c1ccnc2cc…`
ZINC242648328 ZINC	0.817	338.5 Da LogP 3.83 TPSA 34.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OC)c1ccnc2ccc…`
ZINC40162796 ZINC	0.817	338.5 Da LogP 3.83 TPSA 34.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC)c1ccnc2…`
ZINC74348277 ZINC	0.817	338.5 Da LogP 3.83 TPSA 34.6	✓ Ro5	✓ Clean	`C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC)c1ccnc2c…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A0H3GT74

Chemistry

ChEMBL CHEMBL339858 ChEMBL CHEMBL2074851 ChEMBL CHEMBL2074704 ChEMBL CHEMBL790 ChEMBL CHEMBL1197556 ChEMBL C0R ChEMBL CLU ChEMBL CHEMBL30 ChEMBL CHEMBL311617 ChEMBL CHEMBL4062501 ChEMBL QI9 ChEMBL 7BA ChEMBL CHEMBL1206 ChEMBL CHEMBL172513 ChEMBL CHEMBL21640 ChEMBL CHEMBL2425619 ChEMBL CHEMBL4077758 ChEMBL CHEMBL4085610 ChEMBL CHEMBL4095790 ChEMBL CHEMBL4103546 ChEMBL CHEMBL461101 ChEMBL CHEMBL9324 ChEMBL THA